N-[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]methanesulfonamide

C17H27N3O5S — CID 44500077

IUPACN-[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]methanesulfonamide
SMILESCNC[C@@H]1Oc2c(NS(C)(=O)=O)cccc2C(=O)N([C@H](C)CO)C[C@@H]1C
InChIInChI=1S/C17H27N3O5S/c1-11-9-20(12(2)10-21)17(22)13-6-5-7-14(19-26(4,23)24)16(13)25-15(11)8-18-3/h5-7,11-12,15,18-19,21H,8-10H2,1-4H3/t11-,12+,15-/m0/s1
InChIKeyLGRRTQSZVWVNJQ-ZOWXZIJZSA-N
MW385.49 g/mol
LogP0.50
Rot. Bonds6

About N-[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]methanesulfonamide

N-[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]methanesulfonamide (PubChem CID 44500077) has the molecular formula C17H27N3O5S and a molecular weight of 385.49 g/mol. Its IUPAC name is N-[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]methanesulfonamide
PubChem CID44500077
Molecular FormulaC17H27N3O5S
Molecular Weight385.49 g/mol
Exact Mass385.17
IUPAC NameN-[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]methanesulfonamide
SMILESCNC[C@@H]1Oc2c(NS(C)(=O)=O)cccc2C(=O)N([C@H](C)CO)C[C@@H]1C
InChIInChI=1S/C17H27N3O5S/c1-11-9-20(12(2)10-21)17(22)13-6-5-7-14(19-26(4,23)24)16(13)25-15(11)8-18-3/h5-7,11-12,15,18-19,21H,8-10H2,1-4H3/t11-,12+,15-/m0/s1
InChIKeyLGRRTQSZVWVNJQ-ZOWXZIJZSA-N
XLogP0.50
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.49
LogP ≤ 50.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(2R,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenylphenyl)methyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]methanesulfonamide
CID 54613787
(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-8-[(E)-2-phenylethenyl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one
CID 54618712
N-[(3R,9R,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]methanesulfonamide
CID 54614842
N-[(2S,3S)-2-[(dimethylamino)methyl]-3,5-dimethyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]methanesulfonamide
CID 71758943
N-[[(2S,3S)-10-[(4-chlorophenyl)sulfonylamino]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-4-methoxy-N-methylbenzenesulfonamide
CID 44500005
N-[[(2R,3R)-10-[(4-fluorophenyl)sulfonylamino]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-4-methoxy-N-methylbenzenesulfonamide
CID 44500684
(2S,3R)-8-bromo-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one
CID 54619850
1-[(2R,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(methylsulfonyl)amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-3-(4-methoxyphenyl)urea
CID 44500454
4-fluoro-N-[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]benzenesulfonamide
CID 44500089
3-heptan-4-yl-1-methyl-N-[3-methyl-2-(methylaminomethyl)-6-oxo-5-propan-2-yl-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-2,3,4,5-tetrahydropyridin-1-ium-4-carboxamide
CID 123513192
4-[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-8-yl]benzonitrile
CID 54621047
N-[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-(1-methylimidazol-4-yl)sulfonylamino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]cyclopropanecarboxamide
CID 44500103

Frequently Asked Questions

What is the IUPAC name of N-[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]methanesulfonamide?
The IUPAC name of N-[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]methanesulfonamide (CID 44500077) is N-[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]methanesulfonamide.
What is the SMILES notation for N-[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]methanesulfonamide?
The canonical SMILES for N-[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]methanesulfonamide is CNC[C@@H]1Oc2c(NS(C)(=O)=O)cccc2C(=O)N([C@H](C)CO)C[C@@H]1C.
What is the InChIKey of N-[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]methanesulfonamide?
The InChIKey is LGRRTQSZVWVNJQ-ZOWXZIJZSA-N. The full InChI is InChI=1S/C17H27N3O5S/c1-11-9-20(12(2)10-21)17(22)13-6-5-7-14(19-26(4,23)24)16(13)25-15(11)8-18-3/h5-7,11-12,15,18-19,21H,8-10H2,1-4H3/t11-,12+,15-/m0/s1.
What are the key properties of N-[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]methanesulfonamide?
N-[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]methanesulfonamide has a molecular weight of 385.49 g/mol, XLogP of 0.50, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]methanesulfonamide is sourced from PubChem (CID 44500077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).